Ni 28 ! Definition of material GGA-PBE scalarrelativistic loggrid 2000 ! All-electrons calc.: GGA+scalar-relativstic - log.grid with 2000 pts 4 4 3 0 0 0 ! Max. n per angular momentum: 4s 3p 3d 3 2 8 ! Partially occupied states: 3d: occ=8 4 1 0 ! 4p: occ=0 0 0 0 ! End of occupation section c ! 1s: core state c ! 2s: core state c ! 3s: core state v ! 4s: valence state c ! 2p: core state c ! 3p: core state v ! 4p: valence state v ! 3d: valence state 2 ! Max. l for partial waves basis 2.3 ! r_PAW radius y ! Do we add an additional s partial wave ? yes 0.5 ! Reference energy for this new s partial wave (Ryd) n ! Do we add an additional s partial wave ? no y ! Do we add an additional p partial wave ? yes 1. ! Reference energy for this p new partial wave (Ryd) n ! Do we add an additional p partial wave ? no y ! Do we add an additional d partial wave ? yes 0. ! Reference energy for this new d partial wave (Ryd) n ! Do we add an additional s partial wave ? no bloechl ! Scheme for PS partial waves and projectors 3 0. troulliermartins ! Scheme for pseudopotential (l_loc=3, E_loc=0Ry) 2 ! Option for ABINIT file creation default ! All parameters set to default for ABINIT file 0 ! End of file #%% #%% [setup] #%% executable = atompaw #%% test_chain = t03.in, t04.in #%% no_check = yes #%% [paral_info] #%% max_nprocs = 1 #%% [extra_info] #%% authors = M. Torrent #%% keywords = PAW #%% description = #%% Generation of an atomic data file (pseudopotential file) from ATOMPAW for Nickel #%% Same file as the one used in tutorial#paw2 , Bloechl's flavor. #%% One difference : the number of points is 2000 here, while it is 495 #%% in the file Ni.GGA-PBE-paw.abinit.bloechl . This is coherent with the #%% content of the tutorials ... #%%